C17H19N3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)I0V0
FormulaC17H19N3O3S
IUPAC InChI Key
BOLHEDNHYBCNRW-CYBMUJFWSA-N
IUPAC InChI
InChI=1S/C17H19N3O3S/c1-11-15(19-23-18-11)17(22)20-9-3-4-13(10-20)16(21)12-5-7-14(24-2)8-6-12/h5-8,13H,3-4,9-10H2,1-2H3/t13-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CSc1ccc(cc1)C(=O)[C@@H]1CCCN(C1)C(=O)c1nonc1C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734372
ChEMBL ID 1703969
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time3:28:05 (hh:mm:ss)

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